2-(4-chlorophenyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine

• ChemBase编号: 773661
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H17ClN4O2/c20-16-5-1-14(2-6-16)18-11-23(9-10-26-18)19(25)15-3-7-17(8-4-15)24-12-21-22-13-24/h1-8,12-13,18H,9-11H2
• InChIKey: MRMLEZQTXYNPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2435997
• LogD (pH = 7.4): 2.243734
• Log P: 2.2437356
• 摩尔折射率: 111.2565 cm^3
• 极化性: 38.15792 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3